4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase ID: 752976
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N7/c19-18-22-16-4-8-21-7-3-15(16)17(23-18)25-11-9-24(10-12-25)13-14-1-5-20-6-2-14/h1-2,5-6,21H,3-4,7-13H2,(H2,19,22,23)
• InChIKey: LHQFQKPHOZFZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC Traditional name: 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• Synonyms: 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.574512
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.2812996
• LogD (pH = 7.4): -1.4694941
• Log P: 0.87273914
• Molar Refractivity: 101.3514 cm^3
• Polarizability: 37.517544 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: 0.47
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 3